3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione

C28H18O4 — CID 139228865

IUPAC3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione
SMILESCOc1ccc(C2=CC3(C(=O)c4ccccc4C3=O)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C28H18O4/c1-31-19-13-10-18(11-14-19)24-16-28(26(29)21-8-4-5-9-22(21)27(28)30)25-20-7-3-2-6-17(20)12-15-23(25)32-24/h2-16H,1H3
InChIKeyBFEMWFXBGRLXHR-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.60
Rot. Bonds2

About 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione

3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione (PubChem CID 139228865) has the molecular formula C28H18O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione
PubChem CID139228865
Molecular FormulaC28H18O4
Molecular Weight418.45 g/mol
Exact Mass418.12
IUPAC Name3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione
SMILESCOc1ccc(C2=CC3(C(=O)c4ccccc4C3=O)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C28H18O4/c1-31-19-13-10-18(11-14-19)24-16-28(26(29)21-8-4-5-9-22(21)27(28)30)25-20-7-3-2-6-17(20)12-15-23(25)32-24/h2-16H,1H3
InChIKeyBFEMWFXBGRLXHR-UHFFFAOYSA-N
XLogP5.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-3,3-dimethylfuran-2-one
CID 71442207
2-(4-methoxyphenyl)-1-naphthalen-1-ylnaphthalene
CID 10737250
2-[2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
CID 132568688
5-(4-methoxyphenyl)-4-naphthalen-1-yldithiol-3-one
CID 25213531
18-methoxy-12,27-dioxaheptacyclo[26.8.0.02,11.03,8.014,19.020,25.031,36]hexatriaconta-1(28),2(11),3,5,7,9,14(19),15,17,20,22,24,29,31,33,35-hexadecaene-13,26-dione
CID 10436769
1-(4-methoxyphenyl)-3,6,8-tris(4-naphthalen-1-ylphenyl)pyrene
CID 59391072
1-(4-methoxyphenyl)-5-(4-methylphenyl)naphthalene
CID 142669243
2-[6-chloro-2-(4-methoxyphenyl)chromen-4-ylidene]indene-1,3-dione
CID 132568694
12-(4-methoxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 101493789
6-methoxy-2-naphthalen-1-ylchromen-4-one
CID 101199267
2-[(4-methoxyphenyl)methyl]-2-phenylindene-1,3-dione
CID 56689373
phenyl (3R)-5-(4-methoxyphenyl)-3-methyl-2-oxofuran-3-carboxylate
CID 101389682

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione?
The IUPAC name of 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione (CID 139228865) is 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione?
The canonical SMILES for 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione is COc1ccc(C2=CC3(C(=O)c4ccccc4C3=O)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione?
The InChIKey is BFEMWFXBGRLXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O4/c1-31-19-13-10-18(11-14-19)24-16-28(26(29)21-8-4-5-9-22(21)27(28)30)25-20-7-3-2-6-17(20)12-15-23(25)32-24/h2-16H,1H3.
What are the key properties of 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione?
3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione has a molecular weight of 418.45 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)spiro[benzo[f]chromene-1,2'-indene]-1',3'-dione is sourced from PubChem (CID 139228865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).